Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pah111/Documents/Physical computational/Gau-579.inp" -scrdir="/Users/pah111/Documents/Physical computational/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 604. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 29-Oct-2013 ****************************************** %chk=Maleic_anhydride_631G.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Maleic anhydride ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25722 0.72379 0.00217 C 0.27515 0.73928 -0.0308 C 0.65622 2.01444 -0.0328 C -0.61636 2.86827 -0.00121 O -1.80438 2.05504 -0.16318 H 0.91872 -0.11551 -0.03822 H 1.66327 2.37592 -0.04215 O -1.95218 -0.31391 0.15639 O -0.62786 4.11757 0.14941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 estimate D2E/DX2 ! ! R2 R(1,5) 1.4488 estimate D2E/DX2 ! ! R3 R(1,8) 1.2584 estimate D2E/DX2 ! ! R4 R(2,3) 1.3309 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.5328 estimate D2E/DX2 ! ! R7 R(3,7) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.4488 estimate D2E/DX2 ! ! R9 R(4,9) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.4582 estimate D2E/DX2 ! ! A2 A(2,1,8) 124.2679 estimate D2E/DX2 ! ! A3 A(5,1,8) 124.2738 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.2152 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.3972 estimate D2E/DX2 ! ! A6 A(3,2,6) 126.3835 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.2152 estimate D2E/DX2 ! ! A8 A(2,3,7) 126.3835 estimate D2E/DX2 ! ! A9 A(4,3,7) 126.3972 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.4582 estimate D2E/DX2 ! ! A11 A(3,4,9) 124.2679 estimate D2E/DX2 ! ! A12 A(5,4,9) 124.2738 estimate D2E/DX2 ! ! A13 A(1,5,4) 101.1473 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 7.8256 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -172.8804 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -172.0267 estimate D2E/DX2 ! ! D4 D(8,1,2,6) 7.2674 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -11.8171 estimate D2E/DX2 ! ! D6 D(8,1,5,4) 168.0351 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 179.2941 estimate D2E/DX2 ! ! D9 D(6,2,3,4) -179.2941 estimate D2E/DX2 ! ! D10 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -7.8256 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 172.0267 estimate D2E/DX2 ! ! D13 D(7,3,4,5) 172.8804 estimate D2E/DX2 ! ! D14 D(7,3,4,9) -7.2674 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 11.8171 estimate D2E/DX2 ! ! D16 D(9,4,5,1) -168.0351 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257224 0.723791 0.002171 2 6 0 0.275148 0.739276 -0.030796 3 6 0 0.656222 2.014442 -0.032805 4 6 0 -0.616361 2.868270 -0.001208 5 8 0 -1.804379 2.055045 -0.163184 6 1 0 0.918722 -0.115509 -0.038219 7 1 0 1.663269 2.375924 -0.042145 8 8 0 -1.952178 -0.313911 0.156395 9 8 0 -0.627861 4.117571 0.149412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532805 0.000000 3 C 2.308307 1.330890 0.000000 4 C 2.238193 2.308307 1.532805 0.000000 5 O 1.448778 2.464388 2.464388 1.448778 0.000000 6 H 2.332551 1.070000 2.146072 3.355710 3.484566 7 H 3.355710 2.146072 1.070000 2.332551 3.484566 8 O 1.258400 2.470876 3.501539 3.454783 2.394979 9 O 3.454783 3.501539 2.470876 1.258400 2.394979 6 7 8 9 6 H 0.000000 7 H 2.600309 0.000000 8 O 2.884320 4.510664 0.000000 9 O 4.510664 2.884320 4.625137 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081530 -0.162641 1.119097 2 6 0 -0.447826 1.202450 0.665445 3 6 0 -0.447826 1.202450 -0.665445 4 6 0 0.081530 -0.162641 -1.119097 5 8 0 0.578670 -0.936871 0.000000 6 1 0 -0.769141 2.001700 1.300154 7 1 0 -0.769141 2.001700 -1.300154 8 8 0 0.081530 -0.561634 2.312569 9 8 0 0.081530 -0.561634 -2.312569 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3897424 2.3360298 1.7242743 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 266.5679392622 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.01D-03 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.263091322 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.24855 -19.18617 -19.18617 -10.36958 -10.36956 Alpha occ. eigenvalues -- -10.26458 -10.26368 -1.12686 -1.05778 -1.02935 Alpha occ. eigenvalues -- -0.86077 -0.69345 -0.62586 -0.61867 -0.51999 Alpha occ. eigenvalues -- -0.49249 -0.49001 -0.46491 -0.44224 -0.43920 Alpha occ. eigenvalues -- -0.40715 -0.35187 -0.32763 -0.31915 -0.29947 Alpha virt. eigenvalues -- -0.11939 -0.01421 0.03173 0.07091 0.10357 Alpha virt. eigenvalues -- 0.10783 0.16130 0.17941 0.25984 0.27821 Alpha virt. eigenvalues -- 0.34521 0.38736 0.46771 0.47119 0.50865 Alpha virt. eigenvalues -- 0.55308 0.55465 0.56068 0.56468 0.60101 Alpha virt. eigenvalues -- 0.62779 0.63603 0.74537 0.75146 0.80275 Alpha virt. eigenvalues -- 0.80579 0.84492 0.89709 0.91150 0.92594 Alpha virt. eigenvalues -- 0.96155 0.97683 1.01162 1.04620 1.05530 Alpha virt. eigenvalues -- 1.08903 1.11380 1.26661 1.31586 1.33734 Alpha virt. eigenvalues -- 1.36190 1.40291 1.42772 1.47052 1.49221 Alpha virt. eigenvalues -- 1.57244 1.63454 1.69175 1.72090 1.74253 Alpha virt. eigenvalues -- 1.74871 1.76864 1.78977 1.81216 1.85429 Alpha virt. eigenvalues -- 1.88468 1.93367 1.95242 2.02734 2.07514 Alpha virt. eigenvalues -- 2.20559 2.21165 2.25790 2.27603 2.38772 Alpha virt. eigenvalues -- 2.47827 2.51679 2.56991 2.57269 2.57719 Alpha virt. eigenvalues -- 2.65947 2.69928 2.82256 2.86948 2.92530 Alpha virt. eigenvalues -- 2.99887 3.12547 3.85849 3.94950 4.03029 Alpha virt. eigenvalues -- 4.22639 4.28790 4.35771 4.66710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.416657 0.330541 -0.031234 -0.038813 0.196147 -0.024536 2 C 0.330541 5.213424 0.427401 -0.031234 -0.072641 0.367273 3 C -0.031234 0.427401 5.213424 0.330541 -0.072641 -0.034847 4 C -0.038813 -0.031234 0.330541 4.416657 0.196147 0.004057 5 O 0.196147 -0.072641 -0.072641 0.196147 8.301887 0.001359 6 H -0.024536 0.367273 -0.034847 0.004057 0.001359 0.492079 7 H 0.004057 -0.034847 0.367273 -0.024536 0.001359 -0.001728 8 O 0.537122 -0.064089 0.005129 -0.000587 -0.046017 -0.001292 9 O -0.000587 0.005129 -0.064089 0.537122 -0.046017 -0.000046 7 8 9 1 C 0.004057 0.537122 -0.000587 2 C -0.034847 -0.064089 0.005129 3 C 0.367273 0.005129 -0.064089 4 C -0.024536 -0.000587 0.537122 5 O 0.001359 -0.046017 -0.046017 6 H -0.001728 -0.001292 -0.000046 7 H 0.492079 -0.000046 -0.001292 8 O -0.000046 8.007370 -0.000015 9 O -0.001292 -0.000015 8.007370 Mulliken charges: 1 1 C 0.610645 2 C -0.140958 3 C -0.140958 4 C 0.610645 5 O -0.459583 6 H 0.197680 7 H 0.197680 8 O -0.437575 9 O -0.437575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.610645 2 C 0.056722 3 C 0.056722 4 C 0.610645 5 O -0.459583 8 O -0.437575 9 O -0.437575 Electronic spatial extent (au): = 637.8679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2497 Y= 3.9836 Z= 0.0000 Tot= 4.1750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9842 YY= -35.1881 ZZ= -48.5099 XY= -0.7925 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2432 YY= 5.0393 ZZ= -8.2825 XY= -0.7925 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1171 YYY= 4.4273 ZZZ= 0.0000 XYY= -4.7868 XXY= -1.3429 XXZ= 0.0000 XZZ= -1.2136 YZZ= 10.9376 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.2217 YYYY= -183.1234 ZZZZ= -575.0954 XXXY= 33.4557 XXXZ= 0.0000 YYYX= 23.9449 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.3496 XXZZ= -88.2710 YYZZ= -110.4695 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.6883 N-N= 2.665679392622D+02 E-N=-1.420147681026D+03 KE= 3.752805621846D+02 Symmetry A' KE= 2.243509497890D+02 Symmetry A" KE= 1.509296123955D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037053134 -0.074645654 0.003206806 2 6 -0.031314936 0.019182681 -0.000651854 3 6 -0.036706002 0.001142884 -0.000623426 4 6 0.009982057 0.082745369 0.002958788 5 8 0.061529936 -0.018358725 0.018441232 6 1 -0.002591419 -0.012541382 0.001256024 7 1 0.004715827 0.011910416 0.001217493 8 8 0.041263639 0.080761241 -0.013037230 9 8 -0.009825968 -0.090196830 -0.012767833 ------------------------------------------------------------------- Cartesian Forces: Max 0.090196830 RMS 0.037610439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090982986 RMS 0.024982042 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00549 0.00564 0.00808 0.01357 0.01515 Eigenvalues --- 0.02070 0.15997 0.15999 0.22616 0.24612 Eigenvalues --- 0.25000 0.25000 0.28204 0.29069 0.36973 Eigenvalues --- 0.37230 0.37230 0.37312 0.56932 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-4.21699556D-02 EMin= 5.49489445D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.05686085 RMS(Int)= 0.00270042 Iteration 2 RMS(Cart)= 0.00284736 RMS(Int)= 0.00105271 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00105270 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105270 ClnCor: largest displacement from symmetrization is 3.80D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89658 -0.03058 0.00000 -0.09002 -0.09012 2.80647 R2 2.73779 -0.03250 0.00000 -0.07804 -0.07780 2.65999 R3 2.37803 -0.09098 0.00000 -0.10717 -0.10717 2.27086 R4 2.51502 0.01101 0.00000 0.01917 0.01888 2.53389 R5 2.02201 0.00845 0.00000 0.02028 0.02028 2.04229 R6 2.89658 -0.03058 0.00000 -0.09002 -0.09012 2.80647 R7 2.02201 0.00845 0.00000 0.02028 0.02028 2.04229 R8 2.73779 -0.03250 0.00000 -0.07804 -0.07780 2.65999 R9 2.37803 -0.09098 0.00000 -0.10717 -0.10717 2.27086 A1 1.94531 -0.01679 0.00000 -0.05668 -0.05742 1.88789 A2 2.16888 0.02117 0.00000 0.07177 0.07170 2.24058 A3 2.16899 -0.00438 0.00000 -0.01519 -0.01510 2.15389 A4 1.87126 0.00188 0.00000 0.01592 0.01478 1.88604 A5 2.20605 -0.01069 0.00000 -0.05588 -0.05532 2.15072 A6 2.20581 0.00882 0.00000 0.04005 0.04060 2.24640 A7 1.87126 0.00188 0.00000 0.01592 0.01478 1.88604 A8 2.20581 0.00882 0.00000 0.04005 0.04060 2.24640 A9 2.20605 -0.01069 0.00000 -0.05588 -0.05532 2.15072 A10 1.94531 -0.01679 0.00000 -0.05668 -0.05742 1.88789 A11 2.16888 0.02117 0.00000 0.07177 0.07170 2.24058 A12 2.16899 -0.00438 0.00000 -0.01519 -0.01510 2.15389 A13 1.76535 0.03079 0.00000 0.10037 0.10068 1.86603 D1 0.13658 -0.00422 0.00000 -0.05406 -0.05204 0.08454 D2 -3.01733 -0.00278 0.00000 -0.04629 -0.04576 -3.06309 D3 -3.00243 -0.00184 0.00000 -0.01386 -0.01178 -3.01421 D4 0.12684 -0.00039 0.00000 -0.00609 -0.00549 0.12135 D5 -0.20625 0.00263 0.00000 0.07055 0.07101 -0.13524 D6 2.93277 0.00029 0.00000 0.03050 0.03335 2.96612 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12927 0.00127 0.00000 0.00689 0.00584 3.13512 D9 -3.12927 -0.00127 0.00000 -0.00689 -0.00584 -3.13512 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.13658 0.00422 0.00000 0.05406 0.05204 -0.08454 D12 3.00243 0.00184 0.00000 0.01386 0.01178 3.01421 D13 3.01733 0.00278 0.00000 0.04629 0.04576 3.06309 D14 -0.12684 0.00039 0.00000 0.00609 0.00549 -0.12135 D15 0.20625 -0.00263 0.00000 -0.07055 -0.07101 0.13524 D16 -2.93277 -0.00029 0.00000 -0.03050 -0.03335 -2.96612 Item Value Threshold Converged? Maximum Force 0.090983 0.000450 NO RMS Force 0.024982 0.000300 NO Maximum Displacement 0.186446 0.001800 NO RMS Displacement 0.057475 0.001200 NO Predicted change in Energy=-2.343346D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232004 0.703929 -0.002477 2 6 0 0.252434 0.740856 -0.028109 3 6 0 0.636368 2.025592 -0.030134 4 6 0 -0.584383 2.871024 -0.005892 5 8 0 -1.705716 2.025656 -0.102430 6 1 0 0.866875 -0.148172 -0.036523 7 1 0 1.637846 2.431684 -0.040589 8 8 0 -1.952443 -0.249192 0.126285 9 8 0 -0.663619 4.063522 0.119489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485118 0.000000 3 C 2.288749 1.340878 0.000000 4 C 2.261797 2.288749 1.485118 0.000000 5 O 1.407606 2.343199 2.343199 1.407606 0.000000 6 H 2.265508 1.080731 2.185960 3.350019 3.368693 7 H 3.350019 2.185960 1.080731 2.265508 3.368693 8 O 1.201687 2.421882 3.449789 3.409517 2.299590 9 O 3.409517 3.449789 2.421882 1.201687 2.299590 6 7 8 9 6 H 0.000000 7 H 2.692595 0.000000 8 O 2.825821 4.483873 0.000000 9 O 4.483873 2.825821 4.501179 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064088 -0.150122 1.130899 2 6 0 -0.323234 1.207646 0.670439 3 6 0 -0.323234 1.207646 -0.670439 4 6 0 0.064088 -0.150122 -1.130899 5 8 0 0.400498 -0.917750 0.000000 6 1 0 -0.559820 2.017103 1.346297 7 1 0 -0.559820 2.017103 -1.346297 8 8 0 0.064088 -0.586405 2.250589 9 8 0 0.064088 -0.586405 -2.250589 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8316889 2.4321917 1.8015410 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.6317411497 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 8.64D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "Maleic_anhydride_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998821 0.000000 0.000000 0.048547 Ang= 5.57 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.287667228 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006489491 -0.004924224 0.001403774 2 6 0.003780407 0.009686053 -0.001694805 3 6 -0.002155506 -0.010176935 -0.001663505 4 6 -0.002722356 0.007681512 0.001383910 5 8 0.011225375 -0.003344893 0.006175151 6 1 -0.001222800 -0.001981786 0.001125622 7 1 0.000066049 0.002331010 0.001118826 8 8 0.000955665 0.007714659 -0.003936069 9 8 -0.003437342 -0.006985395 -0.003912904 ------------------------------------------------------------------- Cartesian Forces: Max 0.011225375 RMS 0.005088783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007762839 RMS 0.003364515 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.46D-02 DEPred=-2.34D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0046D+00 Trust test= 1.05D+00 RLast= 3.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.00551 0.00807 0.01418 0.01574 Eigenvalues --- 0.02156 0.15968 0.15999 0.22676 0.23857 Eigenvalues --- 0.24947 0.24973 0.28279 0.30631 0.35605 Eigenvalues --- 0.37230 0.37249 0.37508 0.57023 0.79068 Eigenvalues --- 0.80209 RFO step: Lambda=-3.05733569D-03 EMin= 5.31964315D-03 Quartic linear search produced a step of 0.12154. Iteration 1 RMS(Cart)= 0.06953358 RMS(Int)= 0.00765632 Iteration 2 RMS(Cart)= 0.00778043 RMS(Int)= 0.00183611 Iteration 3 RMS(Cart)= 0.00007158 RMS(Int)= 0.00183409 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00183409 ClnCor: largest displacement from symmetrization is 6.09D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80647 0.00148 -0.01095 0.01655 0.00549 2.81195 R2 2.65999 -0.00776 -0.00946 -0.01412 -0.02327 2.63672 R3 2.27086 -0.00711 -0.01303 0.00018 -0.01284 2.25801 R4 2.53389 -0.00412 0.00229 -0.00940 -0.00747 2.52642 R5 2.04229 0.00093 0.00246 0.00051 0.00297 2.04526 R6 2.80647 0.00148 -0.01095 0.01655 0.00549 2.81195 R7 2.04229 0.00093 0.00246 0.00051 0.00297 2.04526 R8 2.65999 -0.00776 -0.00946 -0.01412 -0.02327 2.63672 R9 2.27086 -0.00711 -0.01303 0.00018 -0.01284 2.25801 A1 1.88789 -0.00263 -0.00698 -0.00161 -0.01154 1.87635 A2 2.24058 0.00590 0.00871 0.01871 0.02255 2.26314 A3 2.15389 -0.00324 -0.00183 -0.01053 -0.01692 2.13697 A4 1.88604 -0.00006 0.00180 -0.00057 0.00174 1.88778 A5 2.15072 -0.00217 -0.00672 -0.00743 -0.01441 2.13631 A6 2.24640 0.00223 0.00493 0.00799 0.01267 2.25907 A7 1.88604 -0.00006 0.00180 -0.00057 0.00174 1.88778 A8 2.24640 0.00223 0.00493 0.00799 0.01267 2.25907 A9 2.15072 -0.00217 -0.00672 -0.00743 -0.01441 2.13631 A10 1.88789 -0.00263 -0.00698 -0.00161 -0.01154 1.87635 A11 2.24058 0.00590 0.00871 0.01871 0.02255 2.26314 A12 2.15389 -0.00324 -0.00183 -0.01053 -0.01692 2.13697 A13 1.86603 0.00564 0.01224 0.01296 0.02741 1.89344 D1 0.08454 -0.00121 -0.00633 -0.03378 -0.04012 0.04441 D2 -3.06309 -0.00085 -0.00556 -0.03498 -0.04030 -3.10339 D3 -3.01421 -0.00181 -0.00143 -0.20499 -0.20728 3.06169 D4 0.12135 -0.00145 -0.00067 -0.20619 -0.20746 -0.08611 D5 -0.13524 0.00142 0.00863 0.05302 0.06298 -0.07226 D6 2.96612 0.00226 0.00405 0.21467 0.21655 -3.10052 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13512 0.00036 0.00071 -0.00136 -0.00032 3.13480 D9 -3.13512 -0.00036 -0.00071 0.00136 0.00032 -3.13480 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.08454 0.00121 0.00633 0.03378 0.04012 -0.04441 D12 3.01421 0.00181 0.00143 0.20499 0.20728 -3.06169 D13 3.06309 0.00085 0.00556 0.03498 0.04030 3.10339 D14 -0.12135 0.00145 0.00067 0.20619 0.20746 0.08611 D15 0.13524 -0.00142 -0.00863 -0.05302 -0.06298 0.07226 D16 -2.96612 -0.00226 -0.00405 -0.21467 -0.21655 3.10052 Item Value Threshold Converged? Maximum Force 0.007763 0.000450 NO RMS Force 0.003365 0.000300 NO Maximum Displacement 0.248386 0.001800 NO RMS Displacement 0.073237 0.001200 NO Predicted change in Energy=-2.618329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227574 0.701245 0.052182 2 6 0 0.258448 0.741144 -0.013817 3 6 0 0.641250 2.022093 -0.015835 4 6 0 -0.579160 2.870995 0.048763 5 8 0 -1.684301 2.019463 0.029011 6 1 0 0.861874 -0.156764 -0.045709 7 1 0 1.638372 2.441585 -0.049803 8 8 0 -1.968497 -0.234786 0.000798 9 8 0 -0.685053 4.059925 -0.005969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488022 0.000000 3 C 2.289491 1.336926 0.000000 4 C 2.264568 2.289491 1.488022 0.000000 5 O 1.395290 2.325985 2.325985 1.395290 0.000000 6 H 2.260875 1.082303 2.190202 3.354524 3.350307 7 H 3.354524 2.190202 1.082303 2.260875 3.350307 8 O 1.194890 2.431447 3.450298 3.402710 2.272268 9 O 3.402710 3.450298 2.431447 1.194890 2.272268 6 7 8 9 6 H 0.000000 7 H 2.711896 0.000000 8 O 2.831828 4.491662 0.000000 9 O 4.491662 2.831828 4.482390 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058453 -0.151175 1.132284 2 6 0 0.174759 1.243347 0.668463 3 6 0 0.174759 1.243347 -0.668463 4 6 0 -0.058453 -0.151175 -1.132284 5 8 0 -0.134311 -0.962971 0.000000 6 1 0 0.307031 2.068725 1.355948 7 1 0 0.307031 2.068725 -1.355948 8 8 0 -0.058453 -0.596235 2.241195 9 8 0 -0.058453 -0.596235 -2.241195 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8563933 2.4540662 1.8078933 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.6500812764 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 8.35D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "Maleic_anhydride_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979155 0.000000 0.000000 0.203113 Ang= 23.44 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.288222047 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000616816 0.004415776 -0.014461726 2 6 0.002828903 0.001551389 0.005073930 3 6 0.001518214 -0.002834492 0.005080841 4 6 -0.001919690 -0.004071978 -0.014448351 5 8 0.001085469 -0.000309393 0.009513658 6 1 -0.000485459 -0.000252575 -0.000477551 7 1 -0.000267687 0.000476141 -0.000478700 8 8 -0.003329014 -0.004977714 0.005107601 9 8 -0.000047551 0.006002847 0.005090298 ------------------------------------------------------------------- Cartesian Forces: Max 0.014461726 RMS 0.005260209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005743998 RMS 0.002390243 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.55D-04 DEPred=-2.62D-03 R= 2.12D-01 Trust test= 2.12D-01 RLast= 5.34D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.00578 0.01428 0.01543 0.02183 Eigenvalues --- 0.02979 0.15271 0.15999 0.21168 0.22702 Eigenvalues --- 0.24776 0.25002 0.28305 0.30118 0.34667 Eigenvalues --- 0.37230 0.37250 0.37573 0.56395 0.80209 Eigenvalues --- 0.81090 RFO step: Lambda=-4.24382542D-03 EMin= 4.41168149D-03 Quartic linear search produced a step of -0.41655. Iteration 1 RMS(Cart)= 0.04434435 RMS(Int)= 0.01455478 Iteration 2 RMS(Cart)= 0.00945513 RMS(Int)= 0.00431993 Iteration 3 RMS(Cart)= 0.00016728 RMS(Int)= 0.00431505 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00431505 ClnCor: largest displacement from symmetrization is 3.40D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81195 0.00188 -0.00229 0.01726 0.01526 2.82722 R2 2.63672 -0.00013 0.00969 -0.02926 -0.02033 2.61639 R3 2.25801 0.00574 0.00535 -0.00748 -0.00213 2.25589 R4 2.52642 -0.00095 0.00311 -0.01311 -0.00906 2.51736 R5 2.04526 -0.00005 -0.00124 0.00293 0.00169 2.04695 R6 2.81195 0.00188 -0.00229 0.01726 0.01526 2.82722 R7 2.04526 -0.00005 -0.00124 0.00293 0.00169 2.04695 R8 2.63672 -0.00013 0.00969 -0.02926 -0.02033 2.61639 R9 2.25801 0.00574 0.00535 -0.00748 -0.00213 2.25589 A1 1.87635 -0.00025 0.00481 -0.00546 -0.01345 1.86291 A2 2.26314 0.00038 -0.00939 0.03851 0.02389 2.28703 A3 2.13697 0.00060 0.00705 -0.01325 -0.01048 2.12648 A4 1.88778 0.00011 -0.00072 0.00136 -0.00292 1.88486 A5 2.13631 -0.00059 0.00600 -0.01947 -0.01168 2.12463 A6 2.25907 0.00048 -0.00528 0.01812 0.01460 2.27367 A7 1.88778 0.00011 -0.00072 0.00136 -0.00292 1.88486 A8 2.25907 0.00048 -0.00528 0.01812 0.01460 2.27367 A9 2.13631 -0.00059 0.00600 -0.01947 -0.01168 2.12463 A10 1.87635 -0.00025 0.00481 -0.00546 -0.01345 1.86291 A11 2.26314 0.00038 -0.00939 0.03851 0.02389 2.28703 A12 2.13697 0.00060 0.00705 -0.01325 -0.01048 2.12648 A13 1.89344 0.00066 -0.01142 0.03401 0.01164 1.90509 D1 0.04441 -0.00281 0.01671 -0.18757 -0.16796 -0.12355 D2 -3.10339 -0.00290 0.01679 -0.18646 -0.16871 3.01108 D3 3.06169 0.00396 0.08634 -0.00725 0.08243 -3.13906 D4 -0.08611 0.00387 0.08642 -0.00614 0.08168 -0.00444 D5 -0.07226 0.00454 -0.02623 0.30382 0.27588 0.20362 D6 -3.10052 -0.00161 -0.09020 0.13497 0.05067 -3.04985 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13480 -0.00011 0.00013 0.00102 -0.00097 3.13382 D9 -3.13480 0.00011 -0.00013 -0.00102 0.00097 -3.13382 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.04441 0.00281 -0.01671 0.18757 0.16796 0.12355 D12 -3.06169 -0.00396 -0.08634 0.00725 -0.08243 3.13906 D13 3.10339 0.00290 -0.01679 0.18646 0.16871 -3.01108 D14 0.08611 -0.00387 -0.08642 0.00614 -0.08168 0.00444 D15 0.07226 -0.00454 0.02623 -0.30382 -0.27588 -0.20362 D16 3.10052 0.00161 0.09020 -0.13497 -0.05067 3.04985 Item Value Threshold Converged? Maximum Force 0.005744 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 0.228915 0.001800 NO RMS Displacement 0.051868 0.001200 NO Predicted change in Energy=-3.530106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226869 0.705141 -0.015375 2 6 0 0.268792 0.740540 -0.023020 3 6 0 0.650222 2.016895 -0.025031 4 6 0 -0.580766 2.867155 -0.018782 5 8 0 -1.655759 2.011124 0.150147 6 1 0 0.860165 -0.166976 -0.019577 7 1 0 1.642569 2.451135 -0.023703 8 8 0 -1.989086 -0.213584 -0.009157 9 8 0 -0.713909 4.053467 -0.015881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496100 0.000000 3 C 2.290035 1.332132 0.000000 4 C 2.256494 2.290035 1.496100 0.000000 5 O 1.384535 2.312633 2.312633 1.384535 0.000000 6 H 2.261927 1.083198 2.193946 3.358904 3.332087 7 H 3.358904 2.193946 1.083198 2.261927 3.332087 8 O 1.193763 2.451237 3.455609 3.387390 2.255174 9 O 3.387390 3.455609 2.451237 1.193763 2.255174 6 7 8 9 6 H 0.000000 7 H 2.732523 0.000000 8 O 2.849651 4.504426 0.000000 9 O 4.504426 2.849651 4.453520 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027129 -0.156242 1.128247 2 6 0 0.027129 1.266678 0.666066 3 6 0 0.027129 1.266678 -0.666066 4 6 0 0.027129 -0.156242 -1.128247 5 8 0 -0.136264 -0.941925 0.000000 6 1 0 0.020708 2.093118 1.366261 7 1 0 0.020708 2.093118 -1.366261 8 8 0 0.024850 -0.623504 2.226760 9 8 0 0.024850 -0.623504 -2.226760 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7627983 2.4790705 1.8176957 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.1642097703 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 8.01D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "Maleic_anhydride_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998592 0.000000 0.000000 -0.053056 Ang= -6.08 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.286525184 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005275228 0.002851079 0.017520715 2 6 -0.001958721 -0.006573958 -0.004790950 3 6 0.001965329 0.006556852 -0.004811641 4 6 0.002861058 -0.005227312 0.017533445 5 8 -0.009769172 0.002896303 -0.014687313 6 1 0.000469777 0.000976188 -0.000848871 7 1 -0.000143604 -0.001076333 -0.000845636 8 8 -0.001798118 -0.008393577 -0.004521966 9 8 0.003098224 0.007990758 -0.004547784 ------------------------------------------------------------------- Cartesian Forces: Max 0.017533445 RMS 0.007038191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007584269 RMS 0.003876602 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 1.70D-03 DEPred=-3.53D-03 R=-4.81D-01 Trust test=-4.81D-01 RLast= 5.49D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61488. Iteration 1 RMS(Cart)= 0.03239616 RMS(Int)= 0.00284444 Iteration 2 RMS(Cart)= 0.00225914 RMS(Int)= 0.00107877 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00107876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107876 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82722 -0.00037 -0.00939 0.00000 -0.00946 2.81776 R2 2.61639 0.00703 0.01250 0.00000 0.01270 2.62909 R3 2.25589 0.00758 0.00131 0.00000 0.00131 2.25719 R4 2.51736 0.00395 0.00557 0.00000 0.00532 2.52269 R5 2.04695 -0.00056 -0.00104 0.00000 -0.00104 2.04591 R6 2.82722 -0.00037 -0.00939 0.00000 -0.00946 2.81776 R7 2.04695 -0.00056 -0.00104 0.00000 -0.00104 2.04591 R8 2.61639 0.00703 0.01250 0.00000 0.01270 2.62909 R9 2.25589 0.00758 0.00131 0.00000 0.00131 2.25719 A1 1.86291 0.00157 0.00827 0.00000 0.01162 1.87453 A2 2.28703 -0.00482 -0.01469 0.00000 -0.01319 2.27384 A3 2.12648 0.00410 0.00645 0.00000 0.00799 2.13448 A4 1.88486 0.00066 0.00180 0.00000 0.00257 1.88742 A5 2.12463 0.00063 0.00718 0.00000 0.00680 2.13143 A6 2.27367 -0.00128 -0.00898 0.00000 -0.00936 2.26431 A7 1.88486 0.00066 0.00180 0.00000 0.00257 1.88742 A8 2.27367 -0.00128 -0.00898 0.00000 -0.00936 2.26431 A9 2.12463 0.00063 0.00718 0.00000 0.00680 2.13143 A10 1.86291 0.00157 0.00827 0.00000 0.01162 1.87453 A11 2.28703 -0.00482 -0.01469 0.00000 -0.01319 2.27384 A12 2.12648 0.00410 0.00645 0.00000 0.00799 2.13448 A13 1.90509 -0.00278 -0.00716 0.00000 -0.00490 1.90019 D1 -0.12355 0.00408 0.10328 0.00000 0.10269 -0.02085 D2 3.01108 0.00456 0.10374 0.00000 0.10357 3.11465 D3 -3.13906 -0.00419 -0.05068 0.00000 -0.05145 3.09268 D4 -0.00444 -0.00370 -0.05022 0.00000 -0.05057 -0.05500 D5 0.20362 -0.00722 -0.16963 0.00000 -0.16954 0.03407 D6 -3.04985 -0.00066 -0.03115 0.00000 -0.03234 -3.08219 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13382 0.00055 0.00060 0.00000 0.00106 3.13489 D9 -3.13382 -0.00055 -0.00060 0.00000 -0.00106 -3.13489 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.12355 -0.00408 -0.10328 0.00000 -0.10269 0.02085 D12 3.13906 0.00419 0.05068 0.00000 0.05145 -3.09268 D13 -3.01108 -0.00456 -0.10374 0.00000 -0.10357 -3.11465 D14 0.00444 0.00370 0.05022 0.00000 0.05057 0.05500 D15 -0.20362 0.00722 0.16963 0.00000 0.16954 -0.03407 D16 3.04985 0.00066 0.03115 0.00000 0.03234 3.08219 Item Value Threshold Converged? Maximum Force 0.007584 0.000450 NO RMS Force 0.003877 0.000300 NO Maximum Displacement 0.139447 0.001800 NO RMS Displacement 0.032075 0.001200 NO Predicted change in Energy=-1.098904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227220 0.701660 0.026055 2 6 0 0.262725 0.740893 -0.017295 3 6 0 0.644961 2.019946 -0.019311 4 6 0 -0.579114 2.870378 0.022637 5 8 0 -1.676824 2.017303 0.076355 6 1 0 0.862035 -0.160559 -0.035728 7 1 0 1.640598 2.444697 -0.039834 8 8 0 -1.976449 -0.228136 -0.003251 9 8 0 -0.695354 4.058716 -0.010007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491092 0.000000 3 C 2.290196 1.334948 0.000000 4 C 2.263491 2.290196 1.491092 0.000000 5 O 1.391255 2.323757 2.323757 1.391255 0.000000 6 H 2.261023 1.082648 2.191344 3.356620 3.346857 7 H 3.356620 2.191344 1.082648 2.261023 3.346857 8 O 1.194456 2.439901 3.453393 3.399118 2.266740 9 O 3.399118 3.453393 2.439901 1.194456 2.266740 6 7 8 9 6 H 0.000000 7 H 2.719105 0.000000 8 O 2.839475 4.497600 0.000000 9 O 4.497600 2.839475 4.474187 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024962 -0.154800 1.131745 2 6 0 0.114499 1.255291 0.667474 3 6 0 0.114499 1.255291 -0.667474 4 6 0 -0.024962 -0.154800 -1.131745 5 8 0 -0.132101 -0.956837 0.000000 6 1 0 0.190882 2.084338 1.359553 7 1 0 0.190882 2.084338 -1.359553 8 8 0 -0.024962 -0.607492 2.237094 9 8 0 -0.024962 -0.607492 -2.237094 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8177565 2.4614421 1.8093351 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.7628945979 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 8.22D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Lowest energy guess from the checkpoint file: "Maleic_anhydride_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 0.000000 0.000000 -0.021973 Ang= -2.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999517 0.000000 0.000000 0.031067 Ang= 3.56 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.289305837 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002188751 0.004540523 -0.001977465 2 6 0.000471936 -0.001668953 0.001315574 3 6 0.001311417 0.001140150 0.001311147 4 6 -0.000663157 -0.005002645 -0.001962427 5 8 -0.001768462 0.000528054 -0.000278133 6 1 -0.000137187 0.000222650 -0.000623075 7 1 -0.000237395 -0.000112672 -0.000622547 8 8 -0.002424427 -0.005985571 0.001428173 9 8 0.001258523 0.006338463 0.001408752 ------------------------------------------------------------------- Cartesian Forces: Max 0.006338463 RMS 0.002434311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006145075 RMS 0.001690748 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.01088 0.01415 0.01597 0.02188 Eigenvalues --- 0.05534 0.15206 0.15999 0.22108 0.22708 Eigenvalues --- 0.24988 0.25278 0.28309 0.30128 0.34685 Eigenvalues --- 0.37230 0.37250 0.37592 0.56490 0.80209 Eigenvalues --- 0.81492 RFO step: Lambda=-4.85577951D-04 EMin= 5.37250314D-03 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.01956134 RMS(Int)= 0.00045798 Iteration 2 RMS(Cart)= 0.00054936 RMS(Int)= 0.00006908 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00006908 ClnCor: largest displacement from symmetrization is 8.31D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81776 0.00052 0.00000 -0.00012 -0.00011 2.81765 R2 2.62909 0.00212 0.00000 0.00648 0.00646 2.63556 R3 2.25719 0.00615 0.00000 0.00674 0.00674 2.26394 R4 2.52269 0.00079 0.00000 0.00186 0.00188 2.52456 R5 2.04591 -0.00025 0.00000 -0.00071 -0.00071 2.04520 R6 2.81776 0.00052 0.00000 -0.00012 -0.00011 2.81765 R7 2.04591 -0.00025 0.00000 -0.00071 -0.00071 2.04520 R8 2.62909 0.00212 0.00000 0.00648 0.00646 2.63556 R9 2.25719 0.00615 0.00000 0.00674 0.00674 2.26394 A1 1.87453 0.00014 0.00000 0.00157 0.00139 1.87592 A2 2.27384 -0.00207 0.00000 -0.00819 -0.00826 2.26558 A3 2.13448 0.00196 0.00000 0.00729 0.00721 2.14169 A4 1.88742 0.00023 0.00000 0.00070 0.00065 1.88807 A5 2.13143 -0.00009 0.00000 0.00051 0.00052 2.13195 A6 2.26431 -0.00014 0.00000 -0.00117 -0.00115 2.26316 A7 1.88742 0.00023 0.00000 0.00070 0.00065 1.88807 A8 2.26431 -0.00014 0.00000 -0.00117 -0.00115 2.26316 A9 2.13143 -0.00009 0.00000 0.00051 0.00052 2.13195 A10 1.87453 0.00014 0.00000 0.00157 0.00139 1.87592 A11 2.27384 -0.00207 0.00000 -0.00819 -0.00826 2.26558 A12 2.13448 0.00196 0.00000 0.00729 0.00721 2.14169 A13 1.90019 -0.00074 0.00000 -0.00327 -0.00340 1.89679 D1 -0.02085 -0.00002 -0.00001 0.01957 0.01956 -0.00129 D2 3.11465 0.00001 -0.00001 0.02628 0.02629 3.14094 D3 3.09268 0.00103 0.00001 0.04725 0.04718 3.13986 D4 -0.05500 0.00105 0.00001 0.05396 0.05392 -0.00109 D5 0.03407 0.00001 0.00002 -0.03207 -0.03197 0.00211 D6 -3.08219 -0.00086 0.00000 -0.05676 -0.05689 -3.13909 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13489 0.00002 0.00000 0.00740 0.00741 -3.14088 D9 -3.13489 -0.00002 0.00000 -0.00740 -0.00741 3.14088 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.02085 0.00002 0.00001 -0.01957 -0.01956 0.00129 D12 -3.09268 -0.00103 -0.00001 -0.04725 -0.04718 -3.13986 D13 -3.11465 -0.00001 0.00001 -0.02628 -0.02629 -3.14094 D14 0.05500 -0.00105 -0.00001 -0.05396 -0.05392 0.00109 D15 -0.03407 -0.00001 -0.00002 0.03207 0.03197 -0.00211 D16 3.08219 0.00086 0.00000 0.05676 0.05689 3.13909 Item Value Threshold Converged? Maximum Force 0.006145 0.000450 NO RMS Force 0.001691 0.000300 NO Maximum Displacement 0.076018 0.001800 NO RMS Displacement 0.019555 0.001200 NO Predicted change in Energy=-2.481460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229270 0.700796 0.016824 2 6 0 0.260829 0.740941 -0.017496 3 6 0 0.643349 2.020946 -0.019513 4 6 0 -0.580361 2.872199 0.013403 5 8 0 -1.683583 2.019260 0.036128 6 1 0 0.860949 -0.159501 -0.036812 7 1 0 1.639108 2.444406 -0.040915 8 8 0 -1.971162 -0.239813 0.027393 9 8 0 -0.684500 4.065666 0.020609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491034 0.000000 3 C 2.291466 1.335941 0.000000 4 C 2.266293 2.291466 1.491034 0.000000 5 O 1.394676 2.327598 2.327598 1.394676 0.000000 6 H 2.260973 1.082272 2.191346 3.357246 3.350666 7 H 3.357246 2.191346 1.082272 2.260973 3.350666 8 O 1.198024 2.438376 3.456718 3.408686 2.277320 9 O 3.408686 3.456718 2.438376 1.198024 2.277320 6 7 8 9 6 H 0.000000 7 H 2.717697 0.000000 8 O 2.833977 4.499305 0.000000 9 O 4.499305 2.833977 4.493628 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000830 -0.158571 1.133147 2 6 0 0.004279 1.258034 0.667971 3 6 0 0.004279 1.258034 -0.667971 4 6 0 -0.000830 -0.158571 -1.133147 5 8 0 -0.005481 -0.971637 0.000000 6 1 0 0.007872 2.091092 1.358849 7 1 0 0.007872 2.091092 -1.358849 8 8 0 -0.000830 -0.600165 2.246814 9 8 0 -0.000830 -0.600165 -2.246814 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8432905 2.4445487 1.8011479 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.2707068683 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 8.29D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "Maleic_anhydride_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999004 0.000000 0.000000 -0.044620 Ang= -5.11 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.289540989 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272790 0.000453579 0.000030941 2 6 0.000261043 0.000237975 -0.000024402 3 6 0.000087646 -0.000342253 -0.000023487 4 6 -0.000476905 -0.000229439 0.000032018 5 8 0.000167464 -0.000050181 -0.000086294 6 1 -0.000151984 -0.000075079 0.000006820 7 1 -0.000085862 0.000146179 0.000006471 8 8 0.000400715 0.000481809 0.000028096 9 8 0.000070674 -0.000622589 0.000029836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622589 RMS 0.000250594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626185 RMS 0.000255935 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 6 DE= -2.35D-04 DEPred=-2.48D-04 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 4.2426D-01 4.3970D-01 Trust test= 9.48D-01 RLast= 1.47D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00539 0.01068 0.01413 0.01595 0.02185 Eigenvalues --- 0.05495 0.15172 0.16000 0.21575 0.22710 Eigenvalues --- 0.25000 0.25808 0.28312 0.30038 0.35712 Eigenvalues --- 0.37230 0.37252 0.37592 0.56723 0.80209 Eigenvalues --- 0.84480 RFO step: Lambda=-7.18803972D-06 EMin= 5.38535298D-03 Quartic linear search produced a step of -0.01204. Iteration 1 RMS(Cart)= 0.00168222 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 ClnCor: largest displacement from symmetrization is 2.48D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81765 -0.00002 0.00000 0.00006 0.00006 2.81770 R2 2.63556 -0.00061 -0.00008 -0.00167 -0.00174 2.63381 R3 2.26394 -0.00063 -0.00008 -0.00068 -0.00076 2.26318 R4 2.52456 -0.00043 -0.00002 -0.00072 -0.00074 2.52382 R5 2.04520 -0.00002 0.00001 -0.00005 -0.00004 2.04516 R6 2.81765 -0.00002 0.00000 0.00006 0.00006 2.81770 R7 2.04520 -0.00002 0.00001 -0.00005 -0.00004 2.04516 R8 2.63556 -0.00061 -0.00008 -0.00167 -0.00174 2.63381 R9 2.26394 -0.00063 -0.00008 -0.00068 -0.00076 2.26318 A1 1.87592 0.00037 -0.00002 0.00137 0.00136 1.87728 A2 2.26558 -0.00020 0.00010 -0.00078 -0.00068 2.26489 A3 2.14169 -0.00017 -0.00009 -0.00059 -0.00068 2.14101 A4 1.88807 -0.00020 -0.00001 -0.00074 -0.00075 1.88733 A5 2.13195 -0.00007 -0.00001 -0.00080 -0.00081 2.13114 A6 2.26316 0.00027 0.00001 0.00154 0.00155 2.26472 A7 1.88807 -0.00020 -0.00001 -0.00074 -0.00075 1.88733 A8 2.26316 0.00027 0.00001 0.00154 0.00155 2.26472 A9 2.13195 -0.00007 -0.00001 -0.00080 -0.00081 2.13114 A10 1.87592 0.00037 -0.00002 0.00137 0.00136 1.87728 A11 2.26558 -0.00020 0.00010 -0.00078 -0.00068 2.26489 A12 2.14169 -0.00017 -0.00009 -0.00059 -0.00068 2.14101 A13 1.89679 -0.00034 0.00004 -0.00126 -0.00122 1.89557 D1 -0.00129 0.00002 -0.00024 0.00193 0.00170 0.00041 D2 3.14094 0.00000 -0.00032 0.00161 0.00130 -3.14094 D3 3.13986 0.00002 -0.00057 0.00347 0.00290 -3.14042 D4 -0.00109 0.00001 -0.00065 0.00315 0.00250 0.00141 D5 0.00211 -0.00003 0.00038 -0.00315 -0.00277 -0.00066 D6 -3.13909 -0.00003 0.00068 -0.00455 -0.00387 3.14023 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14088 -0.00002 -0.00009 -0.00035 -0.00044 -3.14133 D9 3.14088 0.00002 0.00009 0.00035 0.00044 3.14133 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00129 -0.00002 0.00024 -0.00193 -0.00170 -0.00041 D12 -3.13986 -0.00002 0.00057 -0.00347 -0.00290 3.14042 D13 -3.14094 0.00000 0.00032 -0.00161 -0.00130 3.14094 D14 0.00109 -0.00001 0.00065 -0.00315 -0.00250 -0.00141 D15 -0.00211 0.00003 -0.00038 0.00315 0.00277 0.00066 D16 3.13909 0.00003 -0.00068 0.00455 0.00387 -3.14023 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.005361 0.001800 NO RMS Displacement 0.001683 0.001200 NO Predicted change in Energy=-3.649819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228852 0.701971 0.016329 2 6 0 0.261310 0.741002 -0.017846 3 6 0 0.643718 2.020630 -0.019862 4 6 0 -0.580657 2.870986 0.012911 5 8 0 -1.683725 2.019298 0.033291 6 1 0 0.860028 -0.160356 -0.036676 7 1 0 1.638808 2.445627 -0.040783 8 8 0 -1.970495 -0.238289 0.029518 9 8 0 -0.684777 4.064032 0.022738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491065 0.000000 3 C 2.290565 1.335548 0.000000 4 C 2.263802 2.290565 1.491065 0.000000 5 O 1.393753 2.328050 2.328050 1.393753 0.000000 6 H 2.260495 1.082250 2.191751 3.356646 3.350592 7 H 3.356646 2.191751 1.082250 2.260495 3.350592 8 O 1.197621 2.437664 3.455323 3.405806 2.275730 9 O 3.405806 3.455323 2.437664 1.197621 2.275730 6 7 8 9 6 H 0.000000 7 H 2.719864 0.000000 8 O 2.832369 4.498378 0.000000 9 O 4.498378 2.832369 4.490332 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000637 -0.158633 1.131901 2 6 0 -0.002822 1.258353 0.667774 3 6 0 -0.002822 1.258353 -0.667774 4 6 0 0.000637 -0.158633 -1.131901 5 8 0 0.003163 -0.971863 0.000000 6 1 0 -0.004632 2.090325 1.359932 7 1 0 -0.004632 2.090325 -1.359932 8 8 0 0.000637 -0.600149 2.245166 9 8 0 0.000637 -0.600149 -2.245166 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8415223 2.4481609 1.8029841 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 symmetry adapted basis functions of A" symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3777585689 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 8.27D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "Maleic_anhydride_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002945 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289544119 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053241 0.000199004 0.000069063 2 6 0.000076877 -0.000046612 -0.000043409 3 6 0.000089809 -0.000003337 -0.000043477 4 6 -0.000153642 -0.000136961 0.000069592 5 8 0.000181374 -0.000054211 -0.000005285 6 1 -0.000088483 -0.000043821 0.000019664 7 1 -0.000049914 0.000085242 0.000019461 8 8 -0.000091339 -0.000300642 -0.000042330 9 8 0.000088559 0.000301337 -0.000043279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301337 RMS 0.000117304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292132 RMS 0.000093552 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 DE= -3.13D-06 DEPred=-3.65D-06 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 7.1352D-01 3.0916D-02 Trust test= 8.58D-01 RLast= 1.03D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 1 0 Eigenvalues --- 0.00539 0.01188 0.01411 0.01596 0.02187 Eigenvalues --- 0.05565 0.13146 0.16000 0.20316 0.22711 Eigenvalues --- 0.25000 0.27326 0.28311 0.30429 0.35913 Eigenvalues --- 0.37226 0.37230 0.37590 0.58194 0.80209 Eigenvalues --- 0.94141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.86185953D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87773 0.12227 Iteration 1 RMS(Cart)= 0.00055068 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 7.57D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81770 0.00003 -0.00001 0.00010 0.00009 2.81780 R2 2.63381 0.00002 0.00021 -0.00033 -0.00011 2.63370 R3 2.26318 0.00029 0.00009 0.00018 0.00028 2.26345 R4 2.52382 0.00013 0.00009 0.00003 0.00012 2.52394 R5 2.04516 -0.00001 0.00001 -0.00004 -0.00004 2.04512 R6 2.81770 0.00003 -0.00001 0.00010 0.00009 2.81780 R7 2.04516 -0.00001 0.00001 -0.00004 -0.00004 2.04512 R8 2.63381 0.00002 0.00021 -0.00033 -0.00011 2.63370 R9 2.26318 0.00029 0.00009 0.00018 0.00028 2.26345 A1 1.87728 -0.00007 -0.00017 0.00008 -0.00009 1.87719 A2 2.26489 -0.00010 0.00008 -0.00054 -0.00045 2.26444 A3 2.14101 0.00017 0.00008 0.00046 0.00054 2.14156 A4 1.88733 0.00001 0.00009 -0.00010 -0.00001 1.88732 A5 2.13114 -0.00011 0.00010 -0.00077 -0.00068 2.13047 A6 2.26472 0.00009 -0.00019 0.00088 0.00069 2.26540 A7 1.88733 0.00001 0.00009 -0.00010 -0.00001 1.88732 A8 2.26472 0.00009 -0.00019 0.00088 0.00069 2.26540 A9 2.13114 -0.00011 0.00010 -0.00077 -0.00068 2.13047 A10 1.87728 -0.00007 -0.00017 0.00008 -0.00009 1.87719 A11 2.26489 -0.00010 0.00008 -0.00054 -0.00045 2.26444 A12 2.14101 0.00017 0.00008 0.00046 0.00054 2.14156 A13 1.89557 0.00012 0.00015 0.00005 0.00020 1.89577 D1 0.00041 0.00000 -0.00021 -0.00015 -0.00035 0.00005 D2 -3.14094 0.00000 -0.00016 -0.00058 -0.00074 3.14150 D3 -3.14042 -0.00003 -0.00035 -0.00058 -0.00093 -3.14136 D4 0.00141 -0.00003 -0.00031 -0.00101 -0.00132 0.00009 D5 -0.00066 -0.00001 0.00034 0.00024 0.00058 -0.00009 D6 3.14023 0.00002 0.00047 0.00063 0.00111 3.14134 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14133 0.00000 0.00005 -0.00048 -0.00042 3.14143 D9 3.14133 0.00000 -0.00005 0.00048 0.00042 -3.14143 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00041 0.00000 0.00021 0.00015 0.00035 -0.00005 D12 3.14042 0.00003 0.00035 0.00058 0.00093 3.14136 D13 3.14094 0.00000 0.00016 0.00058 0.00074 -3.14150 D14 -0.00141 0.00003 0.00031 0.00101 0.00132 -0.00009 D15 0.00066 0.00001 -0.00034 -0.00024 -0.00058 0.00009 D16 -3.14023 -0.00002 -0.00047 -0.00063 -0.00111 -3.14134 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.001536 0.001800 YES RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-4.590330D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4911 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3938 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1976 -DE/DX = 0.0003 ! ! R4 R(2,3) 1.3355 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0822 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4911 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0822 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3938 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1976 -DE/DX = 0.0003 ! ! A1 A(2,1,5) 107.5601 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 129.7689 -DE/DX = -0.0001 ! ! A3 A(5,1,8) 122.671 -DE/DX = 0.0002 ! ! A4 A(1,2,3) 108.1359 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.1054 -DE/DX = -0.0001 ! ! A6 A(3,2,6) 129.7587 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 108.1359 -DE/DX = 0.0 ! ! A8 A(2,3,7) 129.7587 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 122.1054 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 107.5601 -DE/DX = -0.0001 ! ! A11 A(3,4,9) 129.7689 -DE/DX = -0.0001 ! ! A12 A(5,4,9) 122.671 -DE/DX = 0.0002 ! ! A13 A(1,5,4) 108.608 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 0.0233 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 180.0372 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9329 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 0.0809 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.038 -DE/DX = 0.0 ! ! D6 D(8,1,5,4) 179.922 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 180.0153 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) -180.0153 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0233 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 179.9329 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) -180.0372 -DE/DX = 0.0 ! ! D14 D(7,3,4,9) -0.0809 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.038 -DE/DX = 0.0 ! ! D16 D(9,4,5,1) -179.922 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228852 0.701971 0.016329 2 6 0 0.261310 0.741002 -0.017846 3 6 0 0.643718 2.020630 -0.019862 4 6 0 -0.580657 2.870986 0.012911 5 8 0 -1.683725 2.019298 0.033291 6 1 0 0.860028 -0.160356 -0.036676 7 1 0 1.638808 2.445627 -0.040783 8 8 0 -1.970495 -0.238289 0.029518 9 8 0 -0.684777 4.064032 0.022738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491065 0.000000 3 C 2.290565 1.335548 0.000000 4 C 2.263802 2.290565 1.491065 0.000000 5 O 1.393753 2.328050 2.328050 1.393753 0.000000 6 H 2.260495 1.082250 2.191751 3.356646 3.350592 7 H 3.356646 2.191751 1.082250 2.260495 3.350592 8 O 1.197621 2.437664 3.455323 3.405806 2.275730 9 O 3.405806 3.455323 2.437664 1.197621 2.275730 6 7 8 9 6 H 0.000000 7 H 2.719864 0.000000 8 O 2.832369 4.498378 0.000000 9 O 4.498378 2.832369 4.490332 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000637 -0.158633 1.131901 2 6 0 -0.002822 1.258353 0.667774 3 6 0 -0.002822 1.258353 -0.667774 4 6 0 0.000637 -0.158633 -1.131901 5 8 0 0.003163 -0.971863 0.000000 6 1 0 -0.004632 2.090325 1.359932 7 1 0 -0.004632 2.090325 -1.359932 8 8 0 0.000637 -0.600149 2.245166 9 8 0 0.000637 -0.600149 -2.245166 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8415223 2.4481609 1.8029841 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22784 -19.18053 -19.18053 -10.35450 -10.35448 Alpha occ. eigenvalues -- -10.25824 -10.25736 -1.15251 -1.08992 -1.05185 Alpha occ. eigenvalues -- -0.85824 -0.70968 -0.64282 -0.60612 -0.52407 Alpha occ. eigenvalues -- -0.50824 -0.48824 -0.47194 -0.45197 -0.42649 Alpha occ. eigenvalues -- -0.42010 -0.34697 -0.33140 -0.32676 -0.29925 Alpha virt. eigenvalues -- -0.11710 0.02382 0.05111 0.08969 0.12217 Alpha virt. eigenvalues -- 0.14163 0.18406 0.21142 0.27822 0.29612 Alpha virt. eigenvalues -- 0.38959 0.39437 0.46757 0.48059 0.49209 Alpha virt. eigenvalues -- 0.55423 0.55905 0.58279 0.59875 0.62364 Alpha virt. eigenvalues -- 0.63888 0.64874 0.74309 0.75736 0.79806 Alpha virt. eigenvalues -- 0.80602 0.84900 0.89711 0.92567 0.95141 Alpha virt. eigenvalues -- 0.96288 0.99198 1.01932 1.02265 1.07458 Alpha virt. eigenvalues -- 1.12124 1.12766 1.29043 1.31578 1.34270 Alpha virt. eigenvalues -- 1.35544 1.41034 1.46620 1.49194 1.50487 Alpha virt. eigenvalues -- 1.59355 1.70081 1.73203 1.73931 1.76538 Alpha virt. eigenvalues -- 1.76979 1.77838 1.78250 1.79938 1.90534 Alpha virt. eigenvalues -- 1.92730 1.97069 2.03900 2.05355 2.10192 Alpha virt. eigenvalues -- 2.22341 2.24737 2.28001 2.30510 2.49435 Alpha virt. eigenvalues -- 2.50524 2.59217 2.61037 2.61897 2.66448 Alpha virt. eigenvalues -- 2.73538 2.79892 2.90857 2.95348 3.00351 Alpha virt. eigenvalues -- 3.12326 3.20127 3.93501 3.97150 4.07784 Alpha virt. eigenvalues -- 4.31358 4.33423 4.42588 4.78314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302528 0.337070 -0.028158 -0.038058 0.229057 -0.027238 2 C 0.337070 5.221365 0.464491 -0.028158 -0.097182 0.358031 3 C -0.028158 0.464491 5.221365 0.337070 -0.097182 -0.029689 4 C -0.038058 -0.028158 0.337070 4.302528 0.229057 0.004141 5 O 0.229057 -0.097182 -0.097182 0.229057 8.316967 0.002357 6 H -0.027238 0.358031 -0.029689 0.004141 0.002357 0.501435 7 H 0.004141 -0.029689 0.358031 -0.027238 0.002357 -0.001875 8 O 0.608896 -0.069335 0.004173 -0.000106 -0.062983 -0.000049 9 O -0.000106 0.004173 -0.069335 0.608896 -0.062983 -0.000037 7 8 9 1 C 0.004141 0.608896 -0.000106 2 C -0.029689 -0.069335 0.004173 3 C 0.358031 0.004173 -0.069335 4 C -0.027238 -0.000106 0.608896 5 O 0.002357 -0.062983 -0.062983 6 H -0.001875 -0.000049 -0.000037 7 H 0.501435 -0.000037 -0.000049 8 O -0.000037 7.933758 -0.000026 9 O -0.000049 -0.000026 7.933758 Mulliken charges: 1 1 C 0.611867 2 C -0.160766 3 C -0.160766 4 C 0.611867 5 O -0.459467 6 H 0.192924 7 H 0.192924 8 O -0.414291 9 O -0.414291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.611867 2 C 0.032157 3 C 0.032157 4 C 0.611867 5 O -0.459467 8 O -0.414291 9 O -0.414291 Electronic spatial extent (au): = 611.6230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0067 Y= 4.0749 Z= 0.0000 Tot= 4.0749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7053 YY= -35.6209 ZZ= -46.9554 XY= -0.0024 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0553 YY= 4.1397 ZZ= -7.1949 XY= -0.0024 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0276 YYY= 4.4713 ZZZ= 0.0000 XYY= -0.0299 XXY= -4.2867 XXZ= 0.0000 XZZ= -0.0086 YZZ= 11.1275 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0820 YYYY= -199.1448 ZZZZ= -547.6165 XXXY= 0.2268 XXXZ= 0.0000 YYYX= 0.1580 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.5528 XXZZ= -80.8695 YYZZ= -108.4824 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0564 N-N= 2.743777585689D+02 E-N=-1.436301829020D+03 KE= 3.759885492799D+02 Symmetry A' KE= 2.247408094499D+02 Symmetry A" KE= 1.512477398299D+02 1\1\GINC-DYN1211-61\FOpt\RB3LYP\6-31G(d)\C4H2O3\PAH111\29-Oct-2013\0\\ # opt b3lyp/6-31g(d) geom=connectivity\\Maleic anhydride\\0,1\C,-1.228 8519704,0.7019705684,0.0163294266\C,0.2613100477,0.7410015856,-0.01784 56936\C,0.6437178193,2.0206296617,-0.0198621405\C,-0.5806570208,2.8709 862577,0.0129114764\O,-1.6837251493,2.019297687,0.0332908121\H,0.86002 82651,-0.1603563609,-0.0366764246\H,1.638807811,2.4456266922,-0.040782 9511\O,-1.9704945958,-0.2382888996,0.0295178808\O,-0.684776519,4.06403 20032,0.0227382532\\Version=EM64M-G09RevD.01\State=1-A'\HF=-379.289544 1\RMSD=3.941e-09\RMSF=1.173e-04\Dipole=1.5355746,-0.4589573,-0.0391499 \Quadrupole=2.3864162,-4.6583597,2.2719435,-2.3117704,-0.0151292,0.016 5308\PG=CS [SG(O1),X(C4H2O2)]\\@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 2 minutes 43.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 14:02:57 2013.